| Properties | Image |
|---|
| MNX_ID | MNXM1100797 |
 |
| reference | seedM:cpd34742 |
| formula | C34H28FeN4O10 |
| global charge | -4 |
| mol weight | 708.461 |
| InChIKey | XZDJNDFADBEPPB-VLDPPCFYSA-H |
| InChI | InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6-,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-6/b20-11+;/t33-,34-;/m1./s1 |
| SMILES | CC1=C(CCC(=O)[O-])C2=CC3=C(CCC(=O)[O-])C(C)=C4C=C5C(=O)[C@](C)(CC(=O)[O-])C6=[N+]5[Fe-2]5(N2C1=C[C+]1N5C(=C6)C(=O)[C@]1(C)CC(=O)[O-])N43 |
MNX internals
| InChI (mnx) | InChI=1/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6-,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/b21-10?;/t33-,34-;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:15]1=[C:17]([CH2:5][CH2:7][C:27](=[O:39])[OH:40])[C:21]2=[CH:10][C+:22]3[C:18]([CH2:6][CH2:8][C:28](=[O:41])[OH:42])=[C:16]([CH3:2])/[C:20](=[CH:11]\[C:25]4=[N:38][C:24](=[CH:12][C:26]5=[N:37][C:23](=[C:31]([O-:47])[C@:34]5([CH3:4])[CH2:14][C:30](=[O:45])[OH:46])[CH:9]=[C:19]1[NH:35]2)[C:32](=[O:48])[C@:33]4([CH3:3])[CH2:13][C:29](=[O:43])[OH:44])[NH:36]3.[Fe+2:49] |
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